diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

C17H23NO4 — CID 11034086

IUPACdiethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC[C@H](C#N)[C@H]12
InChIInChI=1S/C17H23NO4/c1-4-21-15(19)17(16(20)22-5-2)9-11(3)14-12(10-18)7-6-8-13(14)17/h12-14H,3-9H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyOWYWNTICSRCJOR-MCIONIFRSA-N
MW305.37 g/mol
LogP2.61
Rot. Bonds4

About diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (PubChem CID 11034086) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
PubChem CID11034086
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namediethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC[C@H](C#N)[C@H]12
InChIInChI=1S/C17H23NO4/c1-4-21-15(19)17(16(20)22-5-2)9-11(3)14-12(10-18)7-6-8-13(14)17/h12-14H,3-9H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyOWYWNTICSRCJOR-MCIONIFRSA-N
XLogP2.61
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[5-(5-Cyano-4-ethoxy-1-methylene-pentyl)-1-(1,5-dimethyl-hexyl)-7a-methyl-octahydro-inden-4-yl]-acetic acid
CID 10695263
methyl 3-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]propanoate
CID 46862704
dimethyl 2-[[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]methyl]propanedioate
CID 46862603
2-[(1R,3aS,4R,5S,7aR)-5-(6-cyano-5-ethoxyhex-1-en-2-yl)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]acetic acid
CID 101097271
Diethyl 4,4,5,5-tetracyano-1,3,3a,6-tetrahydroindene-2,2-dicarboxylate
CID 101900562
trans-diethyl (3R,4R)-3-(3-cyanobuta-1,3-dien-2-yl)-4-(2-methoxy-2-oxoethyl)cyclopentane-1,1-dicarboxylate
CID 134947951
ethyl 2-[(1S,3aS,5R,7aS)-7a-(2-cyanoethyl)-5-methyl-2-methylidene-7-oxo-1,3,3a,4,5,6-hexahydroinden-1-yl]acetate
CID 135019390
diethyl (5S,7aR)-5,6-dicyano-1,3,3a,4,5,7a-hexahydroindene-2,2-dicarboxylate
CID 135020956
cis-dimethyl (2S,4R)-2-(2-cyanoethyl)-4-ethenyl-3-methylidenecyclopentane-1,1-dicarboxylate
CID 135043955
dimethyl (3aR,7aS)-5,5-dimethyl-3-methylidene-2,3a,4,6,7,7a-hexahydroindene-1,1-dicarboxylate
CID 135069438
methyl (4R,9R,10R,15R)-3-(2-acetoxy-1,1-dimethyl-ethyl)-4-(cyanomethyl)-15-isopropenyl-4,9,10-trimethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
CID 71512286
dimethyl (4E)-3-(4-cyano-2-methylpent-4-en-2-yl)-4-(tributylstannylmethylidene)cyclopentane-1,1-dicarboxylate
CID 10841197

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (CID 11034086) is diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)[C@@H]2CCC[C@H](C#N)[C@H]12.
What is the InChIKey of diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is OWYWNTICSRCJOR-MCIONIFRSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-21-15(19)17(16(20)22-5-2)9-11(3)14-12(10-18)7-6-8-13(14)17/h12-14H,3-9H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,4S,7aR)-4-cyano-3-methylidene-3a,4,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 11034086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).